N-[2-(4-chlorophenyl)ethyl]-7-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;N-[2-(4-chlorophenyl)ethyl]-8-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;N-[(3-chlorophenyl)methyl]-7,8-dihydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;N-[(4-chlorophenyl)methyl]-7,8-dihydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;7,8-dihydroxy-N-[2-(4-methylphenyl)ethyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide

C94H104Cl4N10O8S5 — CID 158884314

About N-[2-(4-chlorophenyl)ethyl]-7-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;N-[2-(4-chlorophenyl)ethyl]-8-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;N-[(3-chlorophenyl)methyl]-7,8-dihydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;N-[(4-chlorophenyl)methyl]-7,8-dihydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;7,8-dihydroxy-N-[2-(4-methylphenyl)ethyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide

N-[2-(4-chlorophenyl)ethyl]-7-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;N-[2-(4-chlorophenyl)ethyl]-8-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;N-[(3-chlorophenyl)methyl]-7,8-dihydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;N-[(4-chlorophenyl)methyl]-7,8-dihydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;7,8-dihydroxy-N-[2-(4-methylphenyl)ethyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide (PubChem CID 158884314) has the molecular formula C94H104Cl4N10O8S5 and a molecular weight of 1804.07 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-7-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;N-[2-(4-chlorophenyl)ethyl]-8-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;N-[(3-chlorophenyl)methyl]-7,8-dihydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;N-[(4-chlorophenyl)methyl]-7,8-dihydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;7,8-dihydroxy-N-[2-(4-methylphenyl)ethyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide.

Molecular Properties

• Compound Name: N-[2-(4-chlorophenyl)ethyl]-7-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;N-[2-(4-chlorophenyl)ethyl]-8-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;N-[(3-chlorophenyl)methyl]-7,8-dihydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;N-[(4-chlorophenyl)methyl]-7,8-dihydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;7,8-dihydroxy-N-[2-(4-methylphenyl)ethyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide
• PubChem CID: 158884314
• Molecular Formula: C94H104Cl4N10O8S5
• Molecular Weight: 1804.07 g/mol
• Exact Mass: 1800.54
• IUPAC Name: N-[2-(4-chlorophenyl)ethyl]-7-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;N-[2-(4-chlorophenyl)ethyl]-8-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;N-[(3-chlorophenyl)methyl]-7,8-dihydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;N-[(4-chlorophenyl)methyl]-7,8-dihydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;7,8-dihydroxy-N-[2-(4-methylphenyl)ethyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide
• SMILES: Cc1ccc(CCNC(=S)N2CCCc3cc(O)c(O)cc3C2)cc1.Oc1cc2c(cc1O)CN(C(=S)NCc1ccc(Cl)cc1)CCC2.Oc1cc2c(cc1O)CN(C(=S)NCc1cccc(Cl)c1)CCC2.Oc1ccc2c(c1)CCCN(C(=S)NCCc1ccc(Cl)cc1)C2.Oc1ccc2c(c1)CN(C(=S)NCCc1ccc(Cl)cc1)CCC2
• InChI: InChI=1S/C20H24N2O2S.2C19H21ClN2OS.2C18H19ClN2O2S/c1-14-4-6-15(7-5-14)8-9-21-20(25)22-10-2-3-16-11-18(23)19(24)12-17(16)13-22;20-17-6-3-14(4-7-17)9-10-21-19(24)22-11-1-2-15-12-18(23)8-5-16(15)13-22;20-17-6-3-14(4-7-17)9-10-21-19(24)22-11-1-2-15-5-8-18(23)12-16(15)13-22;19-15-5-1-3-12(7-15)10-20-18(24)21-6-2-4-13-8-16(22)17(23)9-14(13)11-21;19-15-5-3-12(4-6-15)10-20-18(24)21-7-1-2-13-8-16(22)17(23)9-14(13)11-21/h4-7,11-12,23-24H,2-3,8-10,13H2,1H3,(H,21,25);2*3-8,12,23H,1-2,9-11,13H2,(H,21,24);1,3,5,7-9,22-23H,2,4,6,10-11H2,(H,20,24);3-6,8-9,22-23H,1-2,7,10-11H2,(H,20,24)
• InChIKey: JDKPODAEAKZJLY-UHFFFAOYSA-N
• XLogP: 18.24
• TPSA: 238.19 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1804.07
LogP ≤ 5	18.24
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-7-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;N-[2-(4-chlorophenyl)ethyl]-8-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;N-[(3-chlorophenyl)methyl]-7,8-dihydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;N-[(4-chlorophenyl)methyl]-7,8-dihydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;7,8-dihydroxy-N-[2-(4-methylphenyl)ethyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide?

The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-7-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;N-[2-(4-chlorophenyl)ethyl]-8-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;N-[(3-chlorophenyl)methyl]-7,8-dihydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;N-[(4-chlorophenyl)methyl]-7,8-dihydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;7,8-dihydroxy-N-[2-(4-methylphenyl)ethyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide (CID 158884314) is N-[2-(4-chlorophenyl)ethyl]-7-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;N-[2-(4-chlorophenyl)ethyl]-8-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;N-[(3-chlorophenyl)methyl]-7,8-dihydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;N-[(4-chlorophenyl)methyl]-7,8-dihydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;7,8-dihydroxy-N-[2-(4-methylphenyl)ethyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide.

What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-7-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;N-[2-(4-chlorophenyl)ethyl]-8-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;N-[(3-chlorophenyl)methyl]-7,8-dihydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;N-[(4-chlorophenyl)methyl]-7,8-dihydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;7,8-dihydroxy-N-[2-(4-methylphenyl)ethyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide?

The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-7-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;N-[2-(4-chlorophenyl)ethyl]-8-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;N-[(3-chlorophenyl)methyl]-7,8-dihydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;N-[(4-chlorophenyl)methyl]-7,8-dihydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;7,8-dihydroxy-N-[2-(4-methylphenyl)ethyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide is Cc1ccc(CCNC(=S)N2CCCc3cc(O)c(O)cc3C2)cc1.Oc1cc2c(cc1O)CN(C(=S)NCc1ccc(Cl)cc1)CCC2.Oc1cc2c(cc1O)CN(C(=S)NCc1cccc(Cl)c1)CCC2.Oc1ccc2c(c1)CCCN(C(=S)NCCc1ccc(Cl)cc1)C2.Oc1ccc2c(c1)CN(C(=S)NCCc1ccc(Cl)cc1)CCC2.

What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-7-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;N-[2-(4-chlorophenyl)ethyl]-8-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;N-[(3-chlorophenyl)methyl]-7,8-dihydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;N-[(4-chlorophenyl)methyl]-7,8-dihydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;7,8-dihydroxy-N-[2-(4-methylphenyl)ethyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide?

The InChIKey is JDKPODAEAKZJLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2S.2C19H21ClN2OS.2C18H19ClN2O2S/c1-14-4-6-15(7-5-14)8-9-21-20(25)22-10-2-3-16-11-18(23)19(24)12-17(16)13-22;20-17-6-3-14(4-7-17)9-10-21-19(24)22-11-1-2-15-12-18(23)8-5-16(15)13-22;20-17-6-3-14(4-7-17)9-10-21-19(24)22-11-1-2-15-5-8-18(23)12-16(15)13-22;19-15-5-1-3-12(7-15)10-20-18(24)21-6-2-4-13-8-16(22)17(23)9-14(13)11-21;19-15-5-3-12(4-6-15)10-20-18(24)21-7-1-2-13-8-16(22)17(23)9-14(13)11-21/h4-7,11-12,23-24H,2-3,8-10,13H2,1H3,(H,21,25);2*3-8,12,23H,1-2,9-11,13H2,(H,21,24);1,3,5,7-9,22-23H,2,4,6,10-11H2,(H,20,24);3-6,8-9,22-23H,1-2,7,10-11H2,(H,20,24).

What are the key properties of N-[2-(4-chlorophenyl)ethyl]-7-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;N-[2-(4-chlorophenyl)ethyl]-8-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;N-[(3-chlorophenyl)methyl]-7,8-dihydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;N-[(4-chlorophenyl)methyl]-7,8-dihydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;7,8-dihydroxy-N-[2-(4-methylphenyl)ethyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide?

N-[2-(4-chlorophenyl)ethyl]-7-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;N-[2-(4-chlorophenyl)ethyl]-8-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;N-[(3-chlorophenyl)methyl]-7,8-dihydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;N-[(4-chlorophenyl)methyl]-7,8-dihydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;7,8-dihydroxy-N-[2-(4-methylphenyl)ethyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide has a molecular weight of 1804.07 g/mol, XLogP of 18.24, 13 rotatable bonds, 13 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-chlorophenyl)ethyl]-7-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;N-[2-(4-chlorophenyl)ethyl]-8-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;N-[(3-chlorophenyl)methyl]-7,8-dihydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;N-[(4-chlorophenyl)methyl]-7,8-dihydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;7,8-dihydroxy-N-[2-(4-methylphenyl)ethyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide is sourced from PubChem (CID 158884314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).